(3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone

C18H18FN5O — CID 97467098

IUPAC(3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C18H18FN5O/c19-15-4-1-3-14(11-15)18(25)22-8-5-17-20-12-16(24(17)10-9-22)13-23-7-2-6-21-23/h1-4,6-7,11-12H,5,8-10,13H2
InChIKeyGZBYKJOQWADAMR-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.97
Rot. Bonds3

About (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone

(3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (PubChem CID 97467098) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
PubChem CID97467098
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name(3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C18H18FN5O/c19-15-4-1-3-14(11-15)18(25)22-8-5-17-20-12-16(24(17)10-9-22)13-23-7-2-6-21-23/h1-4,6-7,11-12H,5,8-10,13H2
InChIKeyGZBYKJOQWADAMR-UHFFFAOYSA-N
XLogP1.97
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (CID 97467098) is (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone is O=C(c1cccc(F)c1)N1CCc2ncc(Cn3cccn3)n2CC1.
What is the InChIKey of (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The InChIKey is GZBYKJOQWADAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c19-15-4-1-3-14(11-15)18(25)22-8-5-17-20-12-16(24(17)10-9-22)13-23-7-2-6-21-23/h1-4,6-7,11-12H,5,8-10,13H2.
What are the key properties of (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
(3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone has a molecular weight of 339.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 97467098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).